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CNS Multiparameter Optimization Approach: Is it in Accordance with Occam’s Razor Principle?
Author(s) -
Raevsky Oleg A.
Publication year - 2016
Publication title -
molecular informatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.481
H-Index - 68
eISSN - 1868-1751
pISSN - 1868-1743
DOI - 10.1002/minf.201500109
Subject(s) - occam , cheminformatics , computer science , occam's razor , artificial intelligence , selection (genetic algorithm) , machine learning , mathematics , chemistry , computational chemistry , statistics , programming language
Abstract A detailed analysis of the possibility of using the Multiparameter Optimization approach (MPO) for CNS/non‐CNS classification of drugs was carried out. This work has shown that MPO descriptors are able to describe only part of chemical transport in the CNS connected with transmembrane diffusion. Hence the “intuitive” CNS MPO approach with arbitrary selection of descriptors and calculations of score functions, search of thresholds of classification, and absence of any chemometric procedures, leads to rather modest accuracy of CNS/non‐CNS classification models.